Data quality metrics extracted from 8jq3.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "38343a1173f3a3e5558e6b387e622d34",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 89.70,
    "b": 139.94,
    "c": 147.31,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.9],
    "number_observations_unique": 146232,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.086
      },
      {
        "type": "R(meas)",
        "value": 0.08900000000000001
      },
      {
        "type": "I/SigI",
        "value": 22.94
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 13.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.9990000000000001
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.95,1.90],
      "number_observations_unique": 10740,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.6890000000000001
        },
        {
          "type": "R(meas)",
          "value": 0.715
        },
        {
          "type": "CC(1/2)",
          "value": 0.892
        }
      ]
    },
    {
      "resolution_limits": [2.0,1.95],
      "number_observations_unique": 10433,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.619
        },
        {
          "type": "R(meas)",
          "value": 0.642
        },
        {
          "type": "CC(1/2)",
          "value": 0.93
        }
      ]
    },
    {
      "resolution_limits": [2.06,2.00],
      "number_observations_unique": 10103,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.48100000000000004
        },
        {
          "type": "R(meas)",
          "value": 0.499
        },
        {
          "type": "CC(1/2)",
          "value": 0.955
        }
      ]
    },
    {
      "resolution_limits": [2.12,2.06],
      "number_observations_unique": 9899,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.37
        },
        {
          "type": "R(meas)",
          "value": 0.384
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [2.19,2.12],
      "number_observations_unique": 9588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "R(meas)",
          "value": 0.315
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [2.27,2.19],
      "number_observations_unique": 9252,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.261
        },
        {
          "type": "R(meas)",
          "value": 0.272
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [2.36,2.27],
      "number_observations_unique": 8943,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.226
        },
        {
          "type": "R(meas)",
          "value": 0.235
        },
        {
          "type": "CC(1/2)",
          "value": 0.99
        }
      ]
    },
    {
      "resolution_limits": [2.45,2.36],
      "number_observations_unique": 8618,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.185
        },
        {
          "type": "R(meas)",
          "value": 0.193
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.56,2.45],
      "number_observations_unique": 8291,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "R(meas)",
          "value": 0.161
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.56],
      "number_observations_unique": 7903,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "R(meas)",
          "value": 0.13699999999999998
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.83,2.69],
      "number_observations_unique": 7567,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "R(meas)",
          "value": 0.106
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.0,2.83],
      "number_observations_unique": 7159,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.08800000000000001
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.21,3.00],
      "number_observations_unique": 6741,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [3.47,3.21],
      "number_observations_unique": 6299,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057999999999999996
        },
        {
          "type": "R(meas)",
          "value": 0.06
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [3.8,3.47],
      "number_observations_unique": 5778,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [4.25,3.80],
      "number_observations_unique": 5282,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.040999999999999995
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [4.91,4.25],
      "number_observations_unique": 4675,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.037000000000000005
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [6.01,4.91],
      "number_observations_unique": 3999,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036000000000000004
        },
        {
          "type": "R(meas)",
          "value": 0.037000000000000005
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [8.5,6.01],
      "number_observations_unique": 3140,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.036000000000000004
        },
        {
          "type": "CC(1/2)",
          "value": 1.0
        }
      ]
    },
    {
      "resolution_limits": [50.0,8.50],
      "number_observations_unique": 1822,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027999999999999997
        },
        {
          "type": "R(meas)",
          "value": 0.028999999999999998
        },
        {
          "type": "CC(1/2)",
          "value": 1.0
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.000
High resolution limit [Å] 1.900 8.500 1.950
R(merge) 0.0860 0.0280 0.6190
R(meas) 0.0890 0.0290 0.6420
CC(1/2) 0.999 1.000 0.930
Completeness [%] 100.0 - -
Multiplicity 13.5 - -


Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å] R(merge) R(meas) CC(1/2)
50.000-8.500 0.0280 0.0290 1.000
8.500-6.010 0.0350 0.0360 1.000
6.010-4.910 0.0360 0.0370 0.999
4.910-4.250 0.0350 0.0370 0.999
4.250-3.800 0.0390 0.0410 0.999
3.800-3.470 0.0460 0.0480 0.999
3.470-3.210 0.0580 0.0600 0.999
3.210-3.000 0.0680 0.0710 0.999
3.000-2.830 0.0850 0.0880 0.998
2.830-2.690 0.1020 0.1060 0.998
2.690-2.560 0.1320 0.1370 0.996
2.560-2.450 0.1550 0.1610 0.995
2.450-2.360 0.1850 0.1930 0.992
2.360-2.270 0.2260 0.2350 0.990
2.270-2.190 0.2610 0.2720 0.985
2.190-2.120 0.3030 0.3150 0.982
2.120-2.060 0.3700 0.3840 0.973
2.060-2.000 0.4810 0.4990 0.955
2.000-1.950 0.6190 0.6420 0.930
1.950-1.900 0.6890 0.7150 0.892